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{
"id": "mp-504662",
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"structure_string": "Sb12 Cl12 O12\n1.0\n11.412238 0.000000 0.000000\n0.000000 8.131000 0.000000\n0.000000 2.324242 9.398571\nSb Cl O\n12 12 12\ndirect\n0.031030 0.716759 0.426030 Sb\n0.531030 0.283241 0.073970 Sb\n0.968970 0.283241 0.573970 Sb\n0.468970 0.716759 0.926030 Sb\n0.243440 0.908439 0.093049 Sb\n0.743440 0.091561 0.406951 Sb\n0.756560 0.091561 0.906951 Sb\n0.256560 0.908439 0.593049 Sb\n0.173425 0.471903 0.240239 Sb\n0.673425 0.528097 0.259761 Sb\n0.826575 0.528097 0.759761 Sb\n0.326575 0.471903 0.740239 Sb\n0.398261 0.884215 0.411787 Cl\n0.898261 0.115785 0.088213 Cl\n0.601739 0.115785 0.588213 Cl\n0.101739 0.884215 0.911787 Cl\n0.353785 0.406601 0.374086 Cl\n0.853785 0.593399 0.125914 Cl\n0.646215 0.593399 0.625914 Cl\n0.146215 0.406601 0.874086 Cl\n0.113945 0.105196 0.353238 Cl\n0.613945 0.894804 0.146762 Cl\n0.886055 0.894804 0.646762 Cl\n0.386055 0.105196 0.853238 Cl\n0.070441 0.469623 0.412158 O\n0.570441 0.530377 0.087842 O\n0.929559 0.530377 0.587842 O\n0.429559 0.469623 0.912158 O\n0.159866 0.723128 0.243871 O\n0.659866 0.276872 0.256129 O\n0.840134 0.276872 0.756129 O\n0.340134 0.723128 0.743871 O\n0.338736 0.713372 0.063143 O\n0.838736 0.286628 0.436857 O\n0.661264 0.286628 0.936857 O\n0.161264 0.713372 0.563143 O\n",
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},
{
"id": "mp-636950",
"created_at": "2022-09-04T14:42:50.662217Z",
"structure_string": "Mo8 P8 O44\n1.0\n6.394140 0.000000 0.000000\n0.000000 10.671167 0.000000\n0.000000 0.000000 12.781041\nMo P O\n8 8 44\ndirect\n0.750000 0.511753 0.250374 Mo\n0.750000 0.781284 0.006121 Mo\n0.250000 0.488247 0.749626 Mo\n0.250000 0.011753 0.249626 Mo\n0.250000 0.281284 0.493879 Mo\n0.750000 0.988247 0.750374 Mo\n0.250000 0.218716 0.993879 Mo\n0.750000 0.718716 0.506121 Mo\n0.250000 0.689390 0.976878 P\n0.250000 0.810610 0.476878 P\n0.250000 0.504630 0.158196 P\n0.750000 0.189390 0.523122 P\n0.750000 0.495370 0.841804 P\n0.250000 0.995370 0.658196 P\n0.750000 0.310610 0.023122 P\n0.750000 0.004630 0.341804 P\n0.750000 0.130646 0.408827 O\n0.750000 0.414679 0.103196 O\n0.250000 0.914679 0.396804 O\n0.556560 0.225585 0.026754 O\n0.250000 0.365344 0.657239 O\n0.443356 0.981002 0.728503 O\n0.443440 0.725585 0.473246 O\n0.250000 0.313827 0.881641 O\n0.056560 0.725585 0.473246 O\n0.556560 0.274415 0.526754 O\n0.943356 0.018998 0.271497 O\n0.250000 0.186173 0.381641 O\n0.250000 0.391444 0.090263 O\n0.556644 0.018998 0.271497 O\n0.750000 0.570360 0.555766 O\n0.250000 0.108556 0.590263 O\n0.250000 0.617803 0.672736 O\n0.250000 0.429640 0.444234 O\n0.750000 0.865344 0.842761 O\n0.943356 0.481002 0.771497 O\n0.056560 0.774415 0.973246 O\n0.443440 0.774415 0.973246 O\n0.443356 0.518998 0.228503 O\n0.250000 0.585321 0.896804 O\n0.750000 0.608556 0.909737 O\n0.750000 0.085321 0.603196 O\n0.250000 0.134656 0.157239 O\n0.556644 0.481002 0.771497 O\n0.056644 0.981002 0.728503 O\n0.250000 0.630646 0.091173 O\n0.750000 0.634656 0.342761 O\n0.750000 0.813827 0.618359 O\n0.750000 0.891444 0.409737 O\n0.943440 0.274415 0.526754 O\n0.750000 0.382197 0.327264 O\n0.943440 0.225585 0.026754 O\n0.056644 0.518998 0.228503 O\n0.750000 0.117803 0.827264 O\n0.250000 0.882197 0.172736 O\n0.750000 0.686173 0.118359 O\n0.750000 0.929640 0.055766 O\n0.750000 0.369354 0.908827 O\n0.250000 0.869354 0.591173 O\n0.250000 0.070360 0.944234 O\n",
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"spacegroup": 62
},
{
"id": "mp-23032",
"created_at": "2022-09-04T14:47:34.460061Z",
"structure_string": "Cs6 Cu6 Cl18\n1.0\n3.689773 -6.390874 0.000000\n3.689773 6.390874 0.000000\n0.000000 0.000000 18.490815\nCs Cu Cl\n6 6 18\ndirect\n0.646021 0.292041 0.750000 Cs\n0.353979 0.646021 0.916667 Cs\n0.292041 0.646021 0.583333 Cs\n0.707959 0.353979 0.083333 Cs\n0.646021 0.353979 0.416667 Cs\n0.353979 0.707959 0.250000 Cs\n0.932576 0.000000 0.500000 Cu\n0.932576 0.932576 0.666667 Cu\n0.000000 0.067424 0.333333 Cu\n0.000000 0.932576 0.833333 Cu\n0.067424 0.067424 0.166667 Cu\n0.067424 0.000000 0.000000 Cu\n0.359061 0.147922 0.927218 Cl\n0.852078 0.211139 0.260552 Cl\n0.788861 0.640939 0.593885 Cl\n0.211139 0.359061 0.093885 Cl\n0.640939 0.788861 0.739448 Cl\n0.640939 0.852078 0.427218 Cl\n0.147922 0.788861 0.760552 Cl\n0.852078 0.640939 0.906115 Cl\n0.788861 0.147922 0.572782 Cl\n0.211139 0.852078 0.072782 Cl\n0.147922 0.359061 0.406115 Cl\n0.359061 0.211139 0.239448 Cl\n0.895757 0.791515 0.250000 Cl\n0.104243 0.895757 0.416667 Cl\n0.791515 0.895757 0.083333 Cl\n0.208485 0.104243 0.583333 Cl\n0.895757 0.104243 0.916667 Cl\n0.104243 0.208485 0.750000 Cl\n",
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"elements": [
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"density": 3.459594963361655,
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"formula_full": "Cs6 Cu6 Cl18",
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"energy": -107.92217557,
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},
{
"id": "mp-15437",
"created_at": "2022-09-04T14:44:15.351118Z",
"structure_string": "Mg4 P16 O44\n1.0\n22.568486 0.000000 0.000000\n0.000000 5.473107 0.000000\n0.000000 2.746246 7.060021\nMg P O\n4 16 44\ndirect\n0.614669 0.001545 0.635091 Mg\n0.114669 0.998455 0.864909 Mg\n0.385331 0.998455 0.364909 Mg\n0.885331 0.001545 0.135091 Mg\n0.071331 0.685030 0.305912 P\n0.571331 0.314970 0.194088 P\n0.928669 0.314970 0.694088 P\n0.428669 0.685030 0.805912 P\n0.195044 0.403681 0.027614 P\n0.695044 0.596319 0.472386 P\n0.804956 0.596319 0.972386 P\n0.304956 0.403681 0.527614 P\n0.962855 0.401530 0.299926 P\n0.462855 0.598470 0.200074 P\n0.037145 0.598470 0.700074 P\n0.537145 0.401530 0.799926 P\n0.320696 0.325236 0.941043 P\n0.820696 0.674764 0.558957 P\n0.679304 0.674764 0.058957 P\n0.179304 0.325236 0.441043 P\n0.335417 0.659197 0.476407 O\n0.835417 0.340803 0.023593 O\n0.664583 0.340803 0.523593 O\n0.164583 0.659197 0.976407 O\n0.549040 0.216375 0.702916 O\n0.049040 0.783625 0.797084 O\n0.450960 0.783625 0.297084 O\n0.950960 0.216375 0.202916 O\n0.565501 0.662265 0.751642 O\n0.065501 0.337735 0.748358 O\n0.434499 0.337735 0.248358 O\n0.934499 0.662265 0.251642 O\n0.320375 0.200021 0.449351 O\n0.820375 0.799979 0.050649 O\n0.679625 0.799979 0.550649 O\n0.179625 0.200021 0.949351 O\n0.305190 0.259003 0.760822 O\n0.953430 0.235153 0.528534 O\n0.546570 0.235153 0.028534 O\n0.046570 0.764847 0.471466 O\n0.464432 0.438110 0.801130 O\n0.964432 0.561890 0.698870 O\n0.535568 0.561890 0.198870 O\n0.035568 0.438110 0.301130 O\n0.194810 0.259003 0.260822 O\n0.694810 0.740997 0.239178 O\n0.805190 0.740997 0.739178 O\n0.265930 0.468648 0.990455 O\n0.425787 0.912973 0.628390 O\n0.925787 0.087027 0.871610 O\n0.574213 0.087027 0.371610 O\n0.074213 0.912973 0.128390 O\n0.364517 0.568857 0.875026 O\n0.864517 0.431143 0.624974 O\n0.635483 0.431143 0.124974 O\n0.135483 0.568857 0.375026 O\n0.342901 0.092503 0.096253 O\n0.842901 0.907497 0.403747 O\n0.657099 0.907497 0.903747 O\n0.157099 0.092503 0.596253 O\n0.234070 0.468648 0.490455 O\n0.734070 0.531352 0.009545 O\n0.765930 0.531352 0.509545 O\n0.453430 0.764847 0.971466 O\n",
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"formula_full": "Mg4 P16 O44",
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},
{
"id": "mp-568017",
"created_at": "2022-09-04T14:39:08.389967Z",
"structure_string": "Ga32 Cu12 W8\n1.0\n-6.018496 6.018496 6.018496\n6.018496 -6.018496 6.018496\n6.018496 6.018496 -6.018496\nGa Cu W\n32 12 8\ndirect\n0.000000 0.209989 0.500000 Ga\n0.010547 0.000555 0.767448 Ga\n0.243099 0.732552 0.733107 Ga\n0.733107 0.243099 0.732552 Ga\n0.490008 0.756901 0.989453 Ga\n0.233107 0.232552 0.743099 Ga\n0.990008 0.489453 0.256901 Ga\n0.743099 0.233107 0.232552 Ga\n0.500000 0.000000 0.709989 Ga\n0.989453 0.490008 0.756901 Ga\n0.709989 0.500000 0.000000 Ga\n0.499445 0.509992 0.766893 Ga\n0.999445 0.266893 0.009992 Ga\n0.509992 0.766893 0.499445 Ga\n0.000555 0.767448 0.010547 Ga\n0.489453 0.256901 0.990008 Ga\n0.009992 0.999445 0.266893 Ga\n0.510547 0.267448 0.500555 Ga\n0.232552 0.743099 0.233107 Ga\n0.732552 0.733107 0.243099 Ga\n0.766893 0.499445 0.509992 Ga\n0.000000 0.709989 0.500000 Ga\n0.767448 0.010547 0.000555 Ga\n0.267448 0.500555 0.510547 Ga\n0.290011 0.290011 0.290011 Ga\n0.790011 0.790011 0.790011 Ga\n0.266893 0.009992 0.999445 Ga\n0.500000 0.000000 0.209989 Ga\n0.256901 0.990008 0.489453 Ga\n0.756901 0.989453 0.490008 Ga\n0.209989 0.500000 0.000000 Ga\n0.500555 0.510547 0.267448 Ga\n0.231989 0.481989 0.750000 Cu\n0.750000 0.518011 0.768011 Cu\n0.250000 0.981989 0.731989 Cu\n0.750000 0.231989 0.481989 Cu\n0.981989 0.731989 0.250000 Cu\n0.481989 0.750000 0.231989 Cu\n0.768011 0.750000 0.518011 Cu\n0.018011 0.250000 0.268011 Cu\n0.731989 0.250000 0.981989 Cu\n0.518011 0.768011 0.750000 Cu\n0.250000 0.268011 0.018011 Cu\n0.268011 0.018011 0.250000 Cu\n0.500000 0.000000 0.457924 W\n0.542076 0.542076 0.542076 W\n0.957924 0.500000 0.000000 W\n0.000000 0.957924 0.500000 W\n0.457924 0.500000 0.000000 W\n0.500000 0.000000 0.957924 W\n0.042076 0.042076 0.042076 W\n0.000000 0.457924 0.500000 W\n",
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"formula_full": "Ga32 Cu12 W8",
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},
{
"id": "mp-1227996",
"created_at": "2022-09-04T14:44:41.509811Z",
"structure_string": "Ca6 Fe14 Si12 O48\n1.0\n-6.018413 6.018413 6.018413\n6.018413 -6.018413 6.018413\n6.018413 6.018413 -6.018413\nCa Fe Si O\n6 14 12 48\ndirect\n0.125000 0.375000 0.750000 Ca\n0.375000 0.125000 0.250000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.994865 0.500000 0.000000 Fe\n0.000000 0.994865 0.500000 Fe\n0.500000 0.000000 0.994865 Fe\n0.505135 0.505135 0.505135 Fe\n0.505135 0.500000 0.000000 Fe\n0.500000 0.000000 0.505135 Fe\n0.000000 0.505135 0.500000 Fe\n0.994865 0.994865 0.994865 Fe\n0.875000 0.625000 0.250000 Fe\n0.625000 0.875000 0.750000 Fe\n0.625000 0.250000 0.875000 Fe\n0.875000 0.750000 0.625000 Fe\n0.250000 0.875000 0.625000 Fe\n0.750000 0.625000 0.875000 Fe\n0.378141 0.628141 0.750000 Si\n0.121859 0.871859 0.250000 Si\n0.628141 0.750000 0.378141 Si\n0.871859 0.250000 0.121859 Si\n0.750000 0.378141 0.628141 Si\n0.250000 0.121859 0.871859 Si\n0.628141 0.378141 0.250000 Si\n0.871859 0.121859 0.750000 Si\n0.378141 0.250000 0.628141 Si\n0.121859 0.750000 0.871859 Si\n0.250000 0.628141 0.378141 Si\n0.750000 0.871859 0.121859 Si\n0.085443 0.874977 0.393983 O\n0.980994 0.691460 0.106017 O\n0.519006 0.625023 0.710467 O\n0.414557 0.808540 0.789533 O\n0.874977 0.393983 0.085443 O\n0.691460 0.106017 0.980994 O\n0.625023 0.710467 0.519006 O\n0.808540 0.789533 0.414557 O\n0.393983 0.085443 0.874977 O\n0.106017 0.980994 0.691460 O\n0.710467 0.519006 0.625023 O\n0.789533 0.414557 0.808540 O\n0.910303 0.113765 0.606193 O\n0.007572 0.304109 0.893807 O\n0.492428 0.386235 0.296538 O\n0.589697 0.195891 0.203462 O\n0.113765 0.606193 0.910303 O\n0.304109 0.893807 0.007572 O\n0.386235 0.296538 0.492428 O\n0.195891 0.203462 0.589697 O\n0.606193 0.910303 0.113765 O\n0.893807 0.007572 0.304109 O\n0.296538 0.492428 0.386235 O\n0.203462 0.589697 0.195891 O\n0.589697 0.893807 0.386235 O\n0.492428 0.606193 0.195891 O\n0.007572 0.203462 0.113765 O\n0.910303 0.296538 0.304109 O\n0.386235 0.589697 0.893807 O\n0.195891 0.492428 0.606193 O\n0.113765 0.007572 0.203462 O\n0.304109 0.910303 0.296538 O\n0.893807 0.386235 0.589697 O\n0.606193 0.195891 0.492428 O\n0.203462 0.113765 0.007572 O\n0.296538 0.304109 0.910303 O\n0.414557 0.106017 0.625023 O\n0.519006 0.393983 0.808540 O\n0.980994 0.789533 0.874977 O\n0.085443 0.710467 0.691460 O\n0.625023 0.414557 0.106017 O\n0.808540 0.519006 0.393983 O\n0.874977 0.980994 0.789533 O\n0.691460 0.085443 0.710467 O\n0.106017 0.625023 0.414557 O\n0.393983 0.808540 0.519006 O\n0.789533 0.874977 0.980994 O\n0.710467 0.691460 0.085443 O\n",
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